
  ___ ___ ___ _ _ _  
 |   |   |_  | | | | 
 | | | | | . | | | | 
 |__ |  _|___|_____|  22.1.0
 |___|_|             

User:   lacmarco@node031.cluster
Date:   Mon Mar 27 11:15:20 2023
Arch:   x86_64
Pid:    89209
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

Input parameters:
  kpts: [4 4 1]
  mode: {ecut: 400.0,
         name: pw}
  xc: RPBE

System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms 

Initialize ...

Au-setup:
  name: Gold
  id: f729301af73151f9133db6f6e28f92a1
  Z: 79.0
  valence: 11
  core: 68
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Au.RPBE.gz
  compensation charges: gauss, rc=0.42, lmax=2
  cutoffs: 2.33(filt), 2.81(core),
  valence states:
                energy  radius
    6s(1.00)    -5.611   1.323
    6p(0.00)    -0.793   1.323
    5d(10.00)    -6.824   1.323
    *s          21.600   1.323
    *p          26.419   1.323
    *d          20.388   1.323

  Using partial waves for Au as LCAO basis

Pd-setup:
  name: Palladium
  id: 6da19bfba079f22767af9506641940b9
  Z: 46.0
  valence: 16
  core: 30
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Pd.RPBE.gz
  compensation charges: gauss, rc=0.38, lmax=2
  cutoffs: 2.38(filt), 2.28(core),
  valence states:
                energy  radius
    5s(0.00)    -3.225   1.228
    4p(6.00)   -51.131   1.360
    5p(0.00)    -0.373   1.360
    4d(10.00)    -3.964   1.228
    *s          23.987   1.228
    *d          23.247   1.228

  Using partial waves for Pd as LCAO basis

Reference energy: -8661686.411014

Spin-paired calculation

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
 Maximum number of scf [iter]ations: 333
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Symmetries present (total): 1

  ( 1  0  0)
  ( 0  1  0)
  ( 0  0  1)

16 k-points: 4 x 4 x 1 Monkhorst-Pack grid
8 k-points in the irreducible part of the Brillouin zone
       k-points in crystal coordinates                weights
   0:     0.12500000   -0.37500000    0.00000000          2/16
   1:     0.12500000   -0.12500000    0.00000000          2/16
   2:     0.12500000    0.12500000    0.00000000          2/16
   3:     0.12500000    0.37500000    0.00000000          2/16
   4:     0.37500000   -0.37500000    0.00000000          2/16
   5:     0.37500000   -0.12500000    0.00000000          2/16
   6:     0.37500000    0.12500000    0.00000000          2/16
   7:     0.37500000    0.37500000    0.00000000          2/16

Wave functions: Plane wave expansion
  Cutoff energy: 400.000 eV
  Number of coefficients (min, max): 35093, 35158
  Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
  Using FFTW library
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

Densities:
  Coarse grid: 40*40*140 grid
  Fine grid: 80*80*280 grid
  Total Charge: 0.000000 

Density mixing:
  Method: separate
  Backend: pulay
  Linear mixing parameter: 0.05
  Mixing with 5 old densities
  Damping of long wave oscillations: 50 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 80*80*280 grid
  Using the RPBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 181.46 MiB
  Calculator: 508.25 MiB
    Density: 54.04 MiB
      Arrays: 22.22 MiB
      Localized functions: 23.28 MiB
      Mixer: 8.54 MiB
    Hamiltonian: 15.09 MiB
      Arrays: 14.53 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.57 MiB
    Wavefunctions: 439.12 MiB
      Arrays psit_nG: 200.64 MiB
      Eigensolver: 224.68 MiB
      Projections: 2.11 MiB
      Projectors: 2.82 MiB
      PW-descriptor: 8.88 MiB

Total number of cores used: 16
Parallelization over k-points: 8
Domain decomposition: 1 x 1 x 2

Number of atoms: 41
Number of atomic orbitals: 468
Number of bands in calculation: 374
Number of valence electrons: 616
Bands to converge: occupied

... initialized

Initializing position-dependent things.

Density initialized from atomic densities
Creating initial wave functions:
  374 bands from LCAO basis set

      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |         Pd        |  
 |    |Pd        Pd       |  
 |    |    Pd        Au   |  
 |    |                   |  
 |   Pd     Pd Pd     Pd  |  
 |    PdAu      PdPd      |  
 |    |Pd Pd     Pd Pd    |  
 | Pd |    PdPd      Au   |  
 |   Pd     Pd Au     Pd  |  
 |    |                   |  
 |    PdAu      PdPd      |  
 |    |Au Pd     Pd Pd    |  
 | Pd |    PdPd      Pd   |  
 |   Pd        Au         |  
 |    |                   |  
 |    | Au        Pd      |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

Positions:
   0 Au     2.988209    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.993657    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988209    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993657    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.988209    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.993657    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988209    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993657    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.988209    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993657    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988209    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993657    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988209    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993657    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988209    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993657    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988209    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993657    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.988209    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993657    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.993657    4.010895   20.027237    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.999104    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.982762    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.999104    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.982762    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.999104    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.982762    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.999104    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.982762    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.999104    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.982762    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.999104    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.982762    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.999104    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.982762    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  35 Au     6.999104    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.982762    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.999104    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.982762    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  39 Au     6.999104    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.982762    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021790    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021790    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027237   140     0.2145

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2051

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:17:26  -153.583755
iter:   2 11:18:08  -143.857453  -1.27  -1.20
iter:   3 11:18:52  -140.063365  -1.61  -1.26
iter:   4 11:19:36  -194.839310  -0.76  -1.29
iter:   5 11:20:19  -134.903377  -0.79  -1.19
iter:   6 11:21:01  -124.221927  -1.66  -1.67
iter:   7 11:21:45  -120.543938  -1.97  -1.80
iter:   8 11:22:28  -120.536892  -2.12  -1.85
iter:   9 11:23:12  -118.992841  -2.07  -1.95
iter:  10 11:23:56  -118.523870  -2.82  -2.06
iter:  11 11:24:40  -118.382725  -3.07  -2.17
iter:  12 11:25:23  -118.252330c -3.19  -2.27
iter:  13 11:26:06  -118.138293c -3.00  -2.38
iter:  14 11:26:49  -118.087070c -3.28  -2.59
iter:  15 11:27:33  -118.090001c -3.96  -2.62
iter:  16 11:28:16  -118.045517c -3.89  -2.65
iter:  17 11:29:00  -118.031184c -4.18  -2.78
iter:  18 11:29:43  -118.026672c -4.14  -2.87
iter:  19 11:30:26  -118.026680c -4.59  -2.94
iter:  20 11:31:09  -118.026895c -4.82  -2.99
iter:  21 11:31:52  -118.031274c -4.82  -3.06
iter:  22 11:32:35  -118.027584c -4.81  -3.09
iter:  23 11:33:18  -118.025554c -5.81  -3.20
iter:  24 11:34:01  -118.024450c -5.16  -3.32
iter:  25 11:34:44  -118.023410c -5.17  -3.50
iter:  26 11:35:28  -118.023375c -6.22  -3.81
iter:  27 11:36:11  -118.023380c -6.24  -3.95
iter:  28 11:36:54  -118.023687c -6.15  -4.06c
iter:  29 11:37:37  -118.023515c -7.03  -4.10c
iter:  30 11:38:20  -118.023559c -7.35  -4.22c
iter:  31 11:39:02  -118.023541c -7.51c -4.33c

Converged after 31 iterations.

Dipole moment: (-3.142192, -0.070307, 0.237064) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8661686.411014)

Kinetic:       -198.036870
Potential:      +22.692607
External:        +0.000000
XC:             +61.523269
Entropy (-ST):   -2.348386
Local:           -3.028355
--------------------------
Free energy:   -119.197735
Extrapolated:  -118.023541

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.26921    1.27434
  0   307     -0.25742    1.21900
  0   308     -0.23163    1.09339
  0   309     -0.22202    1.04560

  1   306     -0.26236    1.24240
  1   307     -0.23296    1.09997
  1   308     -0.20155    0.94335
  1   309     -0.16761    0.77734


Fermi level: -0.21290

No gap

Forces in eV/Ang:
  0 Au    0.00565    0.00297   -0.37483
  1 Au    0.12412    0.13001   -0.34701
  2 Pd   -0.27461    0.26890   -0.05733
  3 Pd    0.28000   -0.26860   -0.05404
  4 Au   -0.17516   -0.17699    0.03216
  5 Au   -0.00577    0.01579   -0.00468
  6 Pd   -0.16227    0.25469    0.16987
  7 Pd    0.31522   -0.12769    0.29448
  8 Au   -0.00549    0.00052    0.31252
  9 Pd   -0.03937   -0.00968    0.13777
 10 Pd    0.00139    0.00412    0.13160
 11 Pd    0.09045   -0.09699    0.20683
 12 Pd    0.15150   -0.27222    0.08837
 13 Pd   -0.11426    0.27355   -0.22304
 14 Pd   -0.12346    0.13438    0.00199
 15 Pd   -0.00399   -0.02472    0.00361
 16 Pd   -0.03597   -0.25890    0.02527
 17 Pd   -0.27340    0.12265    0.10734
 18 Pd    0.03406    0.00228    0.08769
 19 Pd   -0.04406    0.01966    0.11483
 20 Pd   -0.06855    0.00231   -1.03986
 21 Pd    0.00011   -0.00351    0.12846
 22 Pd   -0.09248    0.09528    0.20284
 23 Pd    0.28177   -0.12119   -0.17818
 24 Pd   -0.27802    0.15716    0.07380
 25 Pd    0.12927   -0.13351    0.00902
 26 Pd    0.00440   -0.00010    0.01870
 27 Pd    0.14688   -0.28676    0.17127
 28 Pd   -0.28292    0.00338    0.02638
 29 Pd   -0.02620   -0.00426   -0.21478
 30 Pd    0.04093   -0.01701   -0.15468
 31 Pd   -0.00323    0.00216    0.12677
 32 Au   -0.12616   -0.12708   -0.30949
 33 Pd   -0.16102    0.12294   -0.03437
 34 Pd    0.11798   -0.16788   -0.03370
 35 Au    0.15585    0.17696   -0.01127
 36 Pd    0.00510    0.00741   -0.01452
 37 Pd    0.02709    0.28916    0.03019
 38 Pd    0.25312   -0.00182    0.16492
 39 Au    0.10077    0.00010    0.58527
 40 Pd    0.03954    0.01254   -0.18100

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |         Pd     Pd |  
 |    |Pd        Pd       |  
 |    |    Pd      PdAu   |  
 |    |               Pd  |  
 |   Pd     Pd Pd         |  
 |    PdAu   Au Pd     Pd |  
 |    |Pd Pd     Pd Pd    |  
 | Pd |    Pd      PdAu   |  
 |   Pd     Pd Au     Pd  |  
 |    |                   |  
 |    Pd        Pd     Pd |  
 |    |Au Pd     Pd Pd    |  
 | Pd |    Pd        Pd   |  
 |   Pd        Au         |  
 |    |                   |  
 |    | Au                |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

Positions:
   0 Au     2.988774    0.000297    9.962517    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.006068    2.018449    9.965299    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.960749    2.032337   11.999715    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.021657   -0.026860   12.000044    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.970693   -0.017699   14.014111    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.993079    2.007027   14.010426    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.971982    2.030917   16.033329    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.025179   -0.012769   16.045790    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.987660    0.000052   18.053041    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.989720    2.004479   18.035566    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988348    4.011307   10.013160    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.002702    6.006643   10.020683    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.003359    5.989120   12.014285    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.982231    4.038250   11.983143    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.975863    4.024333   14.011094    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993257    6.013870   14.011256    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.984613    5.990452   16.018870    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.966316    4.023159   16.027076    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.991615    4.011123   18.030558    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.989251    6.018308   18.033273    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.986801    4.011126   19.923250    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.999115   -0.000351   10.012846    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.973513    2.014975   10.020284    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.027281    1.993328   11.987629    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.954960    0.015716   12.012828    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.012031   -0.013351   14.011796    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.983202    2.005438   14.012765    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.013792    1.976771   16.033469    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.954470    0.000338   16.018980    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.996484   -0.000426   18.000312    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.986855    2.003746   18.006321    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.998781    4.011111   10.012677    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.970145    6.003634    9.969051    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.983002    6.028636   12.002010    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.994559    3.994107   12.002077    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.014689    4.028591   14.009768    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.983272    6.017083   14.009443    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.001813    6.045258   16.019361    ( 0.0000,  0.0000,  0.0000)
  38 Pd     1.008074    4.010712   16.032834    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.009181    4.010905   18.080317    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.986716    6.017596   18.003690    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021790    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021790    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027237   140     0.2145

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2051

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:40:08  -124.528722  -1.55
iter:   2 11:40:51  -173.050786  -1.11  -1.81
iter:   3 11:41:35  -124.030024  -1.65  -1.36
iter:   4 11:42:18  -119.303170  -2.17  -1.93
iter:   5 11:43:01  -118.542599  -2.70  -2.29
iter:   6 11:43:43  -118.497733  -3.49  -2.49
iter:   7 11:44:27  -118.309719c -3.15  -2.50
iter:   8 11:45:05  -118.281778c -4.06  -2.70
iter:   9 11:45:46  -118.260051c -3.60  -2.78
iter:  10 11:46:30  -118.248054c -4.05  -2.91
iter:  11 11:47:16  -118.246884c -4.54  -3.08
iter:  12 11:48:03  -118.249710c -4.93  -3.17
iter:  13 11:48:49  -118.252621c -4.98  -3.11
iter:  14 11:49:36  -118.245206c -4.89  -3.14
iter:  15 11:50:22  -118.245246c -4.86  -3.39
iter:  16 11:51:03  -118.245182c -5.53  -3.60
iter:  17 11:51:42  -118.244897c -5.47  -3.68
iter:  18 11:52:26  -118.244505c -5.55  -3.80
iter:  19 11:53:13  -118.245129c -5.91  -3.93
iter:  20 11:54:00  -118.244437c -6.06  -3.59
iter:  21 11:54:46  -118.244247c -6.47  -3.96
iter:  22 11:55:33  -118.244196c -6.32  -4.11c
iter:  23 11:56:20  -118.244198c -6.96  -4.26c
iter:  24 11:57:05  -118.244201c -7.03  -4.32c
iter:  25 11:57:51  -118.244207c -6.91  -4.35c
iter:  26 11:58:34  -118.244373c -7.16  -4.28c
iter:  27 11:59:21  -118.244267c -7.28  -4.29c
iter:  28 12:00:06  -118.244279c -7.50c -4.66c

Converged after 28 iterations.

Dipole moment: (-2.866786, 2.455541, 0.231804) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8661686.411014)

Kinetic:       -201.014949
Potential:      +25.097540
External:        +0.000000
XC:             +61.895348
Entropy (-ST):   -2.358063
Local:           -3.043186
--------------------------
Free energy:   -119.423311
Extrapolated:  -118.244279

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.27756    1.28230
  0   307     -0.26650    1.23063
  0   308     -0.23937    1.09892
  0   309     -0.23140    1.05930

  1   306     -0.26953    1.24494
  1   307     -0.23788    1.09151
  1   308     -0.21035    0.95414
  1   309     -0.17208    0.76712


Fermi level: -0.21953

No gap

Forces in eV/Ang:
  0 Au   -0.00835   -0.01196   -0.05960
  1 Au    0.02218    0.01849   -0.11091
  2 Pd    0.07619   -0.06856   -0.03253
  3 Pd   -0.06311    0.08134   -0.02598
  4 Au    0.05450    0.03110    0.05777
  5 Au    0.00397   -0.00521   -0.04687
  6 Pd    0.01009   -0.07693    0.02280
  7 Pd   -0.08904   -0.00153    0.07967
  8 Au   -0.01834   -0.01302    0.09731
  9 Pd   -0.01760   -0.10296   -0.02944
 10 Pd   -0.01912    0.01570   -0.03250
 11 Pd    0.02236   -0.01819    0.00769
 12 Pd   -0.09670    0.06001   -0.07481
 13 Pd    0.05108   -0.08254   -0.00081
 14 Pd   -0.01779   -0.00838   -0.00323
 15 Pd    0.00013   -0.00055    0.09144
 16 Pd   -0.00586    0.07062    0.05677
 17 Pd    0.10477    0.00518    0.07578
 18 Pd   -0.10796    0.01311    0.07992
 19 Pd   -0.01908    0.10246    0.01272
 20 Pd   -0.14210    0.00831   -0.47911
 21 Pd    0.01022   -0.01488   -0.03462
 22 Pd   -0.02162    0.02686    0.00471
 23 Pd   -0.07737    0.04653    0.02769
 24 Pd    0.05721   -0.09245   -0.08080
 25 Pd   -0.02264    0.00397   -0.00597
 26 Pd   -0.00719    0.02400    0.09319
 27 Pd   -0.01866    0.13216    0.03740
 28 Pd    0.08793   -0.01417    0.02423
 29 Pd    0.00651   -0.01717    0.05587
 30 Pd    0.03111   -0.01888   -0.00668
 31 Pd    0.01705    0.01544    0.07388
 32 Au   -0.02075   -0.02351   -0.09025
 33 Pd    0.09197   -0.03525   -0.01463
 34 Pd   -0.03978    0.08777   -0.01092
 35 Au   -0.01128   -0.02935    0.08837
 36 Pd   -0.00973   -0.02325   -0.05035
 37 Pd    0.00197   -0.12698    0.07199
 38 Pd   -0.08974    0.01531    0.12467
 39 Au    0.24781    0.01116    0.07207
 40 Pd    0.03265    0.01803   -0.07480

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |      Au Pd     Pd |  
 |    |Pd        Pd       |  
 |    | Pd Pd      PdAu   |  
 |    |               Pd  |  
 |   Pd     Pd Pd         |  
 |    Pd     Au Pd     Pd |  
 |    |Pd Pd     Pd Pd    |  
 |    |    Pd      PdAu   |  
 |   Pd     Pd Au     Pd  |  
 |    |                   |  
 |    Pd     Au Pd     Pd |  
 |    |Au Pd     Pd Pd    |  
 | Pd |    Pd        Pd   |  
 |   Pd        Au         |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

Positions:
   0 Au     2.987975   -0.000940    9.949368    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.010686    2.022775    9.947116    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.964036    2.029770   11.995179    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.019876   -0.022910   11.996273    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.973426   -0.017520   14.020916    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.993403    2.006748   14.005290    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.970159    2.027192   16.038834    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.021235   -0.015225   16.059662    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.985584   -0.001342   18.069138    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.987116    1.993206   18.034864    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.986311    4.013073   10.012016    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.006734    6.002942   10.025222    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.995652    5.990706   12.007805    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.985688    4.034259   11.979054    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.971731    4.025840   14.010782    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993199    6.013367   14.021178    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.983336    5.993421   16.025443    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.972706    4.025918   16.037171    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.980587    4.012578   18.040747    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.986403    6.029707   18.036704    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.970252    4.012063   19.852945    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.000219   -0.002018   10.011418    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.969523    2.019580   10.024430    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.023994    1.996170   11.987418    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.956140    0.008569   12.005441    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.011908   -0.015317   14.011315    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.982506    2.008023   14.023147    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.014414    1.985875   16.040574    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.958874   -0.001129   16.022066    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.996715   -0.002353   18.002482    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.990944    2.001406   18.002826    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.000561    4.012815   10.022916    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.965645    5.998820    9.953769    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.990028    6.027041   11.999816    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.992387    4.000558   12.000295    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.016268    4.028601   14.019093    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.982314    6.014710   14.003754    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.002512    6.036756   16.027663    ( 0.0000,  0.0000,  0.0000)
  38 Pd     1.002940    4.012330   16.049233    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.037704    4.012109   18.098585    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.990945    6.019764   17.992379    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021790    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021790    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027237   140     0.2145

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2051

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:01:15  -121.396281  -2.22
iter:   2 12:02:01  -154.452987  -1.39  -1.97
iter:   3 12:02:47  -121.675694  -1.95  -1.47
iter:   4 12:03:33  -118.595170  -2.46  -2.08
iter:   5 12:04:20  -118.363116  -3.25  -2.61
iter:   6 12:05:05  -118.322566c -3.74  -2.88
iter:   7 12:05:50  -118.316761c -4.19  -3.02
iter:   8 12:06:36  -118.307287c -4.68  -3.04
iter:   9 12:07:20  -118.303946c -4.60  -3.19
iter:  10 12:08:06  -118.301973c -4.84  -3.36
iter:  11 12:08:50  -118.301719c -5.49  -3.52
iter:  12 12:09:35  -118.302100c -5.27  -3.59
iter:  13 12:10:20  -118.301723c -5.60  -3.49
iter:  14 12:11:06  -118.301417c -5.92  -3.84
iter:  15 12:11:51  -118.301187c -6.29  -3.77
iter:  16 12:12:36  -118.301012c -6.19  -3.88
iter:  17 12:13:21  -118.300926c -6.32  -4.13c
iter:  18 12:14:07  -118.301013c -6.67  -4.28c
iter:  19 12:14:52  -118.300865c -6.89  -4.22c
iter:  20 12:15:37  -118.300967c -6.90  -4.13c
iter:  21 12:16:24  -118.300920c -7.12  -4.41c
iter:  22 12:17:08  -118.300927c -7.53c -4.55c

Converged after 22 iterations.

Dipole moment: (-2.497865, 3.146677, 0.222536) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8661686.411014)

Kinetic:       -201.462360
Potential:      +25.329918
External:        +0.000000
XC:             +62.032205
Entropy (-ST):   -2.354200
Local:           -3.023590
--------------------------
Free energy:   -119.478027
Extrapolated:  -118.300927

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.28268    1.27419
  0   307     -0.27464    1.23661
  0   308     -0.24570    1.09619
  0   309     -0.23800    1.05792

  1   306     -0.27775    1.25123
  1   307     -0.24316    1.08357
  1   308     -0.21450    0.94057
  1   309     -0.18037    0.77383


Fermi level: -0.22640

No gap

Forces in eV/Ang:
  0 Au    0.00144   -0.00107   -0.03028
  1 Au   -0.00416   -0.00949   -0.06903
  2 Pd    0.04177   -0.06968   -0.02311
  3 Pd   -0.06777    0.04300   -0.02497
  4 Au    0.03267    0.02558   -0.00559
  5 Au   -0.00299    0.00476    0.03580
  6 Pd    0.05195   -0.02744   -0.00899
  7 Pd   -0.04047    0.03255   -0.01443
  8 Au   -0.03566   -0.00276    0.08371
  9 Pd    0.01415   -0.08861   -0.08525
 10 Pd   -0.00688    0.00096   -0.02763
 11 Pd    0.00165    0.00507    0.00337
 12 Pd   -0.02579    0.07063   -0.04175
 13 Pd    0.01136   -0.04331    0.04690
 14 Pd    0.01468   -0.01917    0.02700
 15 Pd   -0.00557   -0.00155    0.01172
 16 Pd    0.00406    0.02819    0.01110
 17 Pd    0.04734   -0.03291    0.08374
 18 Pd   -0.15638    0.00217   -0.05968
 19 Pd    0.01241    0.09104   -0.04690
 20 Pd   -0.09759    0.00145   -0.12322
 21 Pd   -0.00214   -0.00057   -0.02848
 22 Pd   -0.00130    0.00472    0.00198
 23 Pd   -0.04085    0.01104    0.04697
 24 Pd    0.07297   -0.02399   -0.03654
 25 Pd   -0.02351    0.01542    0.02987
 26 Pd    0.00474   -0.00427    0.00804
 27 Pd   -0.05316    0.04933    0.01394
 28 Pd    0.02953   -0.01074   -0.00460
 29 Pd    0.03333   -0.00561    0.04244
 30 Pd    0.03106   -0.05839    0.03592
 31 Pd    0.00910    0.00381    0.00809
 32 Au    0.00594    0.00445   -0.08457
 33 Pd    0.02130   -0.01484    0.02833
 34 Pd   -0.01547    0.02192    0.02282
 35 Au   -0.02985   -0.02913    0.02852
 36 Pd    0.00584    0.00420    0.01396
 37 Pd   -0.00446   -0.04810    0.03652
 38 Pd   -0.00888    0.00939    0.00414
 39 Au    0.15834    0.00261    0.00976
 40 Pd    0.03224    0.05857    0.00898

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |      Au Pd     Pd |  
 |    |Pd        Pd       |  
 |    | Pd Pd      PdAu   |  
 |    |               Pd  |  
 |   Pd     Pd Pd         |  
 |    Pd     Au Pd     Pd |  
 |    |Pd Pd     Pd Pd    |  
 |    |    Pd     Pd Au   |  
 |   Pd     Pd Au     Pd  |  
 |    |                   |  
 |    Pd     Au Pd     Pd |  
 |    |Au Pd     Pd Pd    |  
 | Pd |    Pd        Pd   |  
 |   Pd                   |  
 |    |        Au         |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

Positions:
   0 Au     2.988031   -0.001430    9.936698    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.012756    2.023997    9.927289    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.968408    2.021209   11.989644    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.011962   -0.018089   11.990707    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.977334   -0.015471   14.022369    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.992969    2.007583   14.009316    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.975890    2.024698   16.040919    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.017328   -0.012301   16.064701    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.979387   -0.002167   18.090260    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.988123    1.976090   18.022962    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.984671    4.013776   10.008863    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.009161    6.001582   10.029360    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.991115    5.999095   12.000441    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.987174    4.029433   11.982671    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.971442    4.024796   14.014907    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.992273    6.012707   14.025899    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.983198    5.995767   16.029343    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.978851    4.022969   16.054280    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.953507    4.013359   18.035395    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.987018    6.047348   18.031691    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.949566    4.012584   19.801955    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.000206   -0.002627   10.008016    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.967141    2.022702   10.028195    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.019845    1.997352   11.992664    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.964711    0.004537   11.998462    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.009664   -0.014978   14.015915    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.983089    2.008104   14.027595    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.007977    1.992960   16.046696    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.961574   -0.003182   16.022536    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.001665   -0.003826   18.007303    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.997401    1.991475   18.005672    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.002451    4.013921   10.028536    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.963865    5.996707    9.932783    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.993565    6.025649   12.003200    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.990675    4.003949   12.002950    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.013826    4.026053   14.026083    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.983002    6.014760   14.004120    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.002323    6.030061   16.036063    ( 0.0000,  0.0000,  0.0000)
  38 Pd     1.002903    4.014234   16.056441    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.071634    4.012863   18.111891    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.997609    6.029623   17.988495    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021790    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021790    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027237   140     0.2145

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2051

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:18:18  -120.866262  -2.30
iter:   2 12:19:04  -150.316839  -1.46  -2.01
iter:   3 12:19:49  -121.117340  -2.07  -1.50
iter:   4 12:20:34  -118.438403  -2.52  -2.09
iter:   5 12:21:19  -118.355397  -3.40  -2.78
iter:   6 12:22:05  -118.348169c -4.14  -3.01
iter:   7 12:22:50  -118.339530c -4.43  -3.06
iter:   8 12:23:36  -118.349185c -4.41  -3.21
iter:   9 12:24:21  -118.334569c -4.78  -3.05
iter:  10 12:25:04  -118.334008c -5.20  -3.47
iter:  11 12:25:49  -118.333477c -5.55  -3.56
iter:  12 12:26:35  -118.333774c -5.78  -3.65
iter:  13 12:27:19  -118.333107c -5.43  -3.68
iter:  14 12:28:04  -118.333029c -6.00  -3.63
iter:  15 12:28:50  -118.332909c -6.42  -3.91
iter:  16 12:29:33  -118.332844c -6.29  -3.85
iter:  17 12:30:18  -118.332890c -6.36  -4.09c
iter:  18 12:31:03  -118.332749c -6.69  -4.24c
iter:  19 12:31:48  -118.332777c -7.02  -4.26c
iter:  20 12:32:33  -118.332726c -7.21  -4.34c
iter:  21 12:33:11  -118.332770c -7.51c -4.40c

Converged after 21 iterations.

Dipole moment: (-1.949048, 3.114678, 0.211318) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8661686.411014)

Kinetic:       -202.657522
Potential:      +26.238862
External:        +0.000000
XC:             +62.268174
Entropy (-ST):   -2.345685
Local:           -3.009441
--------------------------
Free energy:   -119.505613
Extrapolated:  -118.332770

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.28868    1.26330
  0   307     -0.28367    1.23983
  0   308     -0.25269    1.08949
  0   309     -0.24503    1.05134

  1   306     -0.28686    1.25480
  1   307     -0.24969    1.07456
  1   308     -0.21823    0.91759
  1   309     -0.18960    0.77804


Fermi level: -0.23475

No gap

Forces in eV/Ang:
  0 Au    0.00126    0.00338   -0.03426
  1 Au    0.00058    0.00232   -0.01003
  2 Pd    0.02164    0.00309   -0.01102
  3 Pd    0.00288    0.02070   -0.00835
  4 Au    0.00104    0.00096   -0.00804
  5 Au   -0.00905    0.00625    0.02560
  6 Pd   -0.00502   -0.02773   -0.00255
  7 Pd   -0.01350   -0.00791   -0.04204
  8 Au   -0.01008    0.00525    0.03925
  9 Pd    0.01973   -0.00617   -0.02273
 10 Pd    0.00399   -0.00421    0.00501
 11 Pd    0.00307   -0.00443    0.00285
 12 Pd   -0.00340   -0.00398   -0.00841
 13 Pd   -0.02919   -0.01717    0.01345
 14 Pd    0.02282   -0.00254    0.00040
 15 Pd   -0.00608   -0.00690   -0.00183
 16 Pd    0.02453    0.02922   -0.01410
 17 Pd    0.01118    0.00624    0.07394
 18 Pd   -0.08069   -0.00286   -0.07070
 19 Pd    0.01735    0.01307   -0.03795
 20 Pd   -0.03308   -0.00828    0.00470
 21 Pd   -0.00061    0.00326    0.00638
 22 Pd   -0.00415    0.00027    0.00204
 23 Pd   -0.01742   -0.02736    0.00973
 24 Pd   -0.00279   -0.00541   -0.00686
 25 Pd   -0.00670    0.00391    0.00284
 26 Pd    0.00435   -0.01279   -0.00924
 27 Pd    0.02426   -0.00454    0.01488
 28 Pd    0.00627    0.02198   -0.01515
 29 Pd    0.03817    0.00351    0.02537
 30 Pd    0.00880   -0.05910    0.02658
 31 Pd   -0.00384   -0.00351   -0.00520
 32 Au    0.00122    0.00575   -0.02662
 33 Pd    0.00547    0.02135    0.01359
 34 Pd    0.02100    0.00741    0.01361
 35 Au   -0.00730    0.00207    0.01191
 36 Pd    0.00320    0.00854    0.02267
 37 Pd   -0.00629    0.00085    0.00240
 38 Pd   -0.00454   -0.02123   -0.06708
 39 Au    0.00750   -0.00195    0.01719
 40 Pd    0.00901    0.05762    0.05462

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |      Au Pd     Pd |  
 |    |Pd        Pd       |  
 |    | Pd Pd     Pd Au   |  
 |    |               Pd  |  
 |   Pd     Pd Pd         |  
 |    Pd     Au Pd     Pd |  
 |    |Pd Pd     Pd Pd    |  
 |    |    Pd     Pd Au   |  
 |   Pd     Pd Au     Pd  |  
 |    |                   |  
 |    Pd     Au Pd     Pd |  
 |    |Au Pd     Pd Pd    |  
 | Pd |    Pd        Pd   |  
 |   Pd                   |  
 |    |        Au         |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

Positions:
   0 Au     2.988112   -0.001227    9.928164    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.013842    2.025125    9.920005    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.972181    2.019948   11.986645    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.010892   -0.014273   11.988139    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.978374   -0.015082   14.022429    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.991759    2.008517   14.012724    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.975944    2.020412   16.041744    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.014639   -0.013177   16.062058    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.976720   -0.001806   18.101268    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.990508    1.970858   18.017901    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.984648    4.013574   10.008898    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.010539    6.000256   10.031162    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.989048    6.000091   11.997319    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.984013    4.026070   11.984410    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.973750    4.024555   14.015666    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.991313    6.011621   14.027700    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.986156    6.000125   16.029032    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.981967    4.023658   16.068172    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.936937    4.013307   18.026598    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.988993    6.053586   18.026388    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.939551    4.011725   19.784240    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.000257   -0.002518   10.008145    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.965635    2.023917   10.029776    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.016661    1.994293   11.994711    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.965840    0.002373   11.995491    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.008473   -0.014744   14.017059    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.983676    2.006778   14.028459    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.010122    1.994534   16.050686    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.963193   -0.000893   16.021055    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.007485   -0.003872   18.011548    ( 0.0000,  0.0000,  0.0000)
  30 Pd     1.000215    1.981779   18.009083    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.002507    4.013873   10.030190    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.963074    5.996401    9.923526    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.995631    6.028046   12.005275    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.992898    4.006166   12.004946    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.012744    4.025989   14.029983    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.983427    6.015591   14.006418    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.001581    6.028156   16.038898    ( 0.0000,  0.0000,  0.0000)
  38 Pd     1.001879    4.012034   16.051170    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.082192    4.012891   18.119101    ( 0.0000,  0.0000,  0.0000)
  40 Pd     1.000504    6.039093   17.993355    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021790    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021790    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027237   140     0.2145

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2051

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:34:19  -118.494876  -2.95
iter:   2 12:35:05  -121.628141  -2.70  -2.62
iter:   3 12:35:52  -118.366187  -3.09  -1.97
iter:   4 12:36:38  -118.351908  -3.92  -3.04
iter:   5 12:37:25  -118.345102c -4.83  -3.21
iter:   6 12:38:11  -118.343851c -5.07  -3.42
iter:   7 12:38:57  -118.342555c -5.20  -3.53
iter:   8 12:39:43  -118.342254c -5.58  -3.75
iter:   9 12:40:28  -118.343026c -5.90  -3.89
iter:  10 12:41:13  -118.342118c -6.01  -3.81
iter:  11 12:41:59  -118.342224c -6.15  -3.87
iter:  12 12:42:45  -118.342141c -6.49  -4.19c
iter:  13 12:43:31  -118.342181c -6.79  -4.26c
iter:  14 12:44:17  -118.342080c -6.99  -4.37c
iter:  15 12:45:03  -118.342053c -6.95  -4.49c
iter:  16 12:45:50  -118.342103c -7.32  -4.60c
iter:  17 12:46:34  -118.342014c -7.77c -4.55c

Converged after 17 iterations.

Dipole moment: (-1.706017, 2.917223, 0.208285) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8661686.411014)

Kinetic:       -203.560213
Potential:      +27.013050
External:        +0.000000
XC:             +62.400288
Entropy (-ST):   -2.341787
Local:           -3.024246
--------------------------
Free energy:   -119.512907
Extrapolated:  -118.342014

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.29243    1.26440
  0   307     -0.28673    1.23772
  0   308     -0.25570    1.08696
  0   309     -0.24820    1.04964

  1   306     -0.29036    1.25474
  1   307     -0.25273    1.07219
  1   308     -0.22002    0.90904
  1   309     -0.19281    0.77659


Fermi level: -0.23826

No gap

Forces in eV/Ang:
  0 Au    0.00139    0.00259   -0.01973
  1 Au    0.00033    0.00089   -0.00201
  2 Pd   -0.00297   -0.00712   -0.00443
  3 Pd   -0.00648   -0.00251   -0.00204
  4 Au   -0.00642   -0.00251   -0.03500
  5 Au    0.00430    0.01284    0.03117
  6 Pd   -0.00090   -0.01409   -0.00047
  7 Pd    0.01164    0.00731   -0.00920
  8 Au    0.02209    0.00363    0.01772
  9 Pd    0.00685   -0.00912   -0.01186
 10 Pd   -0.00021   -0.00191   -0.00665
 11 Pd    0.00135   -0.00104    0.00299
 12 Pd    0.00726    0.00824   -0.00229
 13 Pd    0.00076    0.00357    0.00915
 14 Pd    0.01688   -0.00146    0.01318
 15 Pd    0.00258   -0.00876   -0.01643
 16 Pd   -0.01042    0.01247   -0.00072
 17 Pd   -0.00223   -0.00901    0.02089
 18 Pd   -0.03664   -0.00067   -0.04198
 19 Pd    0.00538    0.00516   -0.00731
 20 Pd   -0.03033   -0.00323    0.01408
 21 Pd   -0.00085    0.00113   -0.00524
 22 Pd   -0.00134   -0.00107    0.00322
 23 Pd    0.00255    0.00085    0.00977
 24 Pd    0.00761    0.00653   -0.00038
 25 Pd   -0.00392    0.00292    0.00508
 26 Pd    0.00200   -0.00742   -0.03267
 27 Pd    0.01006   -0.01730    0.00224
 28 Pd   -0.00135   -0.00395   -0.00754
 29 Pd    0.01328    0.00217    0.00214
 30 Pd   -0.00299   -0.02472    0.02088
 31 Pd   -0.00134   -0.00110    0.00338
 32 Au    0.00075    0.00313   -0.00701
 33 Pd   -0.00823   -0.00209    0.00851
 34 Pd   -0.00160   -0.00711    0.00970
 35 Au   -0.01434   -0.00106   -0.01770
 36 Pd    0.00273    0.00842    0.01366
 37 Pd    0.01873    0.01936    0.00319
 38 Pd   -0.00123    0.00400   -0.02016
 39 Au    0.00205   -0.00036    0.00412
 40 Pd   -0.00195    0.02234    0.01801

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |      Au Pd     Pd |  
 |    |Pd        Pd       |  
 |    | Pd Pd     Pd Au   |  
 |    |               Pd  |  
 |   Pd     Pd Pd         |  
 |    Pd     Au Pd     Pd |  
 |    |Pd Pd     Pd Pd    |  
 |    |    Pd     Pd Au   |  
 |   Pd     Pd Au     Pd  |  
 |    |                   |  
 |    Pd     Au Pd     Pd |  
 |    |Au Pd     Pd Pd    |  
 | Pd |    Pd        Pd   |  
 |   Pd                   |  
 |    |        Au         |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

Positions:
   0 Au     2.988276   -0.000893    9.921270    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.014610    2.025943    9.915544    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.973499    2.017946   11.984535    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.009120   -0.012813   11.986584    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.978174   -0.015173   14.017873    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.992011    2.010702   14.018112    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.975893    2.016434   16.042358    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.014892   -0.012460   16.060925    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.978776   -0.001286   18.109150    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.992136    1.966484   18.014084    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.984406    4.013384   10.007701    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.011531    5.999382   10.032558    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988626    6.002088   11.995211    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.983450    4.024909   11.986194    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.976715    4.024293   14.017923    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.991350    6.009931   14.026792    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.985515    6.003826   16.029433    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.983467    4.022656   16.076998    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.924534    4.013326   18.018175    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.990242    6.057728   18.023665    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.929994    4.011052   19.774094    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.000238   -0.002464   10.007160    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.964608    2.024558   10.031094    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.015478    1.993723   11.997018    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.967763    0.001864   11.993655    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.007376   -0.014322   14.018246    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.984118    2.005461   14.024877    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.012140    1.993556   16.052968    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.964090   -0.000883   16.019704    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.011509   -0.003757   18.013662    ( 0.0000,  0.0000,  0.0000)
  30 Pd     1.001166    1.974526   18.013141    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.002519    4.013859   10.032130    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.962579    5.996385    9.917866    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.995838    6.028309   12.007128    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.993124    4.006540   12.006966    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.010272    4.025666   14.029593    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.983905    6.016908   14.008741    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.004128    6.029383   16.041156    ( 0.0000,  0.0000,  0.0000)
  38 Pd     1.000814    4.012070   16.047875    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.089028    4.012962   18.123587    ( 0.0000,  0.0000,  0.0000)
  40 Pd     1.001652    6.045907   17.996695    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021790    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021790    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027237   140     0.2145

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2051

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:47:44  -118.577183  -3.21
iter:   2 12:48:30  -123.748344  -2.47  -2.52
iter:   3 12:49:16  -118.443937  -2.92  -1.88
iter:   4 12:50:02  -118.348329  -3.72  -2.75
iter:   5 12:50:47  -118.347978c -4.65  -3.53
iter:   6 12:51:33  -118.347468c -5.19  -3.56
iter:   7 12:52:18  -118.346568c -5.41  -3.64
iter:   8 12:53:05  -118.346243c -5.74  -3.85
iter:   9 12:53:50  -118.347140c -6.14  -4.01c
iter:  10 12:54:35  -118.346149c -6.23  -3.81
iter:  11 12:55:22  -118.346192c -6.38  -4.13c
iter:  12 12:56:07  -118.346142c -6.75  -4.31c
iter:  13 12:56:52  -118.346150c -7.00  -4.41c
iter:  14 12:57:40  -118.346087c -7.21  -4.50c
iter:  15 12:58:25  -118.346049c -7.15  -4.64c
iter:  16 12:59:10  -118.346218c -7.41c -4.74c

Converged after 16 iterations.

Dipole moment: (-1.554243, 2.778794, 0.203778) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8661686.411014)

Kinetic:       -204.129053
Potential:      +27.486399
External:        +0.000000
XC:             +62.497923
Entropy (-ST):   -2.338538
Local:           -3.032218
--------------------------
Free energy:   -119.515486
Extrapolated:  -118.346218

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.29510    1.26603
  0   307     -0.28840    1.23465
  0   308     -0.25793    1.08654
  0   309     -0.25004    1.04726

  1   306     -0.29239    1.25342
  1   307     -0.25444    1.06917
  1   308     -0.22093    0.90205
  1   309     -0.19508    0.77637


Fermi level: -0.24058

No gap

Forces in eV/Ang:
  0 Au    0.00206    0.00175   -0.00602
  1 Au    0.00036   -0.00006    0.01094
  2 Pd    0.00278    0.00576   -0.00282
  3 Pd    0.00432    0.00077   -0.00017
  4 Au    0.00558   -0.00079   -0.00963
  5 Au   -0.00203   -0.00356    0.01190
  6 Pd   -0.01434   -0.00854    0.00034
  7 Pd    0.01030   -0.00619   -0.00415
  8 Au    0.02245    0.00016    0.00698
  9 Pd    0.00643    0.00552    0.01122
 10 Pd   -0.00084   -0.00083    0.00292
 11 Pd   -0.00044    0.00060    0.00502
 12 Pd    0.00279   -0.00751   -0.00275
 13 Pd   -0.00640    0.00059   -0.00122
 14 Pd    0.00171    0.00292    0.01181
 15 Pd   -0.00147    0.00260    0.00659
 16 Pd   -0.00160    0.00796   -0.00057
 17 Pd   -0.00373    0.00548    0.00690
 18 Pd   -0.00275   -0.00144   -0.01087
 19 Pd    0.00502   -0.00653    0.00718
 20 Pd   -0.02334   -0.00314    0.00613
 21 Pd   -0.00150    0.00135    0.00426
 22 Pd   -0.00092   -0.00166    0.00630
 23 Pd   -0.00161   -0.00469   -0.00046
 24 Pd   -0.00821    0.00008   -0.00465
 25 Pd    0.00011   -0.00007   -0.00157
 26 Pd    0.00048   -0.00010   -0.00965
 27 Pd    0.01728   -0.00929   -0.00041
 28 Pd    0.00709    0.00406   -0.00178
 29 Pd    0.00136    0.00107    0.00695
 30 Pd   -0.00414   -0.00753    0.01616
 31 Pd    0.00023   -0.00063    0.00885
 32 Au    0.00025    0.00084    0.01460
 33 Pd   -0.00046    0.00547    0.00071
 34 Pd    0.00646    0.00124    0.00386
 35 Au    0.00399    0.00524    0.00284
 36 Pd   -0.00161   -0.00169   -0.00092
 37 Pd    0.00429    0.00895   -0.00235
 38 Pd   -0.00601   -0.00356   -0.00868
 39 Au   -0.01616    0.00001    0.00385
 40 Pd   -0.00273    0.00728    0.01597

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    17.849    17.849   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     93.213    93.213   1.5% ||
Hamiltonian:                                13.165     0.074   0.0% |
 Atomic:                                     1.790     0.629   0.0% |
  XC Correction:                             1.161     1.161   0.0% |
 Calculate atomic Hamiltonians:              7.633     7.633   0.1% |
 Communicate:                                0.026     0.026   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.056     0.056   0.0% |
 XC 3D grid:                                 3.586     3.586   0.1% |
LCAO initialization:                        73.032     0.399   0.0% |
 LCAO eigensolver:                           5.916     0.002   0.0% |
  Calculate projections:                     0.040     0.040   0.0% |
  DenseAtomicCorrection:                     0.032     0.032   0.0% |
  Distribute overlap matrix:                 0.009     0.009   0.0% |
  Orbital Layouts:                           0.285     0.285   0.0% |
  Potential matrix:                          5.514     5.514   0.1% |
  Sum over cells:                            0.034     0.034   0.0% |
 LCAO to grid:                              65.374    65.374   1.0% |
 Set positions (LCAO WFS):                   1.343     0.252   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.763     0.763   0.0% |
  ST tci:                                    0.249     0.249   0.0% |
  mktci:                                     0.077     0.077   0.0% |
PWDescriptor:                                0.562     0.562   0.0% |
Redistribute:                                0.040     0.040   0.0% |
SCF-cycle:                                6015.764    25.414   0.4% |
 Davidson:                                5229.023  1041.186  16.7% |------|
  Apply H:                                 524.466   509.976   8.2% |--|
   HMM T:                                   14.490    14.490   0.2% |
  Subspace diag:                           904.687     0.042   0.0% |
   calc_h_matrix:                          666.198   144.343   2.3% ||
    Apply H:                               521.855   507.328   8.1% |--|
     HMM T:                                 14.527    14.527   0.2% |
   diagonalize:                             13.023    13.023   0.2% |
   rotate_psi:                             225.424   225.424   3.6% ||
  calc. matrices:                         1912.801   867.028  13.9% |-----|
   Apply H:                               1045.773  1016.930  16.3% |------|
    HMM T:                                  28.843    28.843   0.5% |
  diagonalize:                             410.174   410.174   6.6% |--|
  rotate_psi:                              435.709   435.709   7.0% |--|
 Density:                                  462.869     0.008   0.0% |
  Atomic density matrices:                   1.485     1.485   0.0% |
  Mix:                                     192.487   192.487   3.1% ||
  Multipole moments:                         0.113     0.113   0.0% |
  Pseudo density:                          268.777   268.768   4.3% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              279.412     1.497   0.0% |
  Atomic:                                   43.311    18.335   0.3% |
   XC Correction:                           24.976    24.976   0.4% |
  Calculate atomic Hamiltonians:           158.424   158.424   2.5% ||
  Communicate:                               0.270     0.270   0.0% |
  Poisson:                                   1.116     1.116   0.0% |
  XC 3D grid:                               74.794    74.794   1.2% |
 Orthonormalize:                            19.045     0.003   0.0% |
  calc_s_matrix:                             3.033     3.033   0.0% |
  inverse-cholesky:                          0.224     0.224   0.0% |
  projections:                              10.664    10.664   0.2% |
  rotate_psi_s:                              5.120     5.120   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      32.882    32.882   0.5% |
-------------------------------------------------------------------
Total:                                              6246.510 100.0%

Memory usage: 1.02 GiB
Date: Mon Mar 27 12:59:26 2023
